Molecule FYI-1001165

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Molecule Summary:

ID: FYI-1001165
SMILES: Clc1ccc(O)c(c1)C1=NNC(=S)N1CC=C

Received at FYIcenter.com on: 2022-02-11

Molecule ID: FYI-1001165 Edit

Molecule Structure SMILES String: Clc1ccc(O)c(c1)C1=NNC(=S)N1CC=C

Download SDF Download SVG Structure in 2D SDF:

FYI-1001165
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4177    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4580    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5389    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    3.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    6.8652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    6.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    7.5110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001165-3D
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.2934    1.8846    2.1405 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    0.8850    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    1.3432   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516    0.5257   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -0.7497   -1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -1.5445   -2.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -1.2162   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -0.3729    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -2.5146   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   -2.9254   -1.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -4.1236   -0.5687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -4.4436    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -5.8565    1.4546 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532   -3.3828    0.9698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -3.3233    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -2.7557    3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -2.2610    3.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    2.3329   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    0.8935   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -1.0196   -3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -0.6552    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   -4.6973   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201   -2.7242    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -4.3313    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -2.7566    4.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -2.2197    2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -1.8709    4.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-07-01, 130👍, 0💬